1.0 2016-09-30 23:22:26 UTC 2020-04-22 15:17:34 UTC BMDB0006484 BMDB06484 2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5-hydroxy-6-methoxy-3-methyl-2,5-cyclohexadiene-1,4-dione C58H88O4 849.3169 848.668261304 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione 14599-49-6 COC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41- ONGWDJKIJUAIOD-LTLRQBCJSA-N belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Ubiquinones Hydrocarbon derivatives Organic oxides P-benzoquinones Polyprenylbenzoquinones Polyterpenoids Vinylogous acids Vinylogous esters Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound P-benzoquinone Polyprenylbenzoquinone Polyterpenoid Quinone Ubiquinone skeleton Vinylogous acid Vinylogous ester Aliphatic homomonocyclic compounds Solid logp 9.98 ALOGPS logs -6.61 ALOGPS logp 17.04 ChemAxon pka_strongest_acidic 8.31 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione ChemAxon average_mass 849.3169 ChemAxon mono_mass 848.668261304 ChemAxon smiles COC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O ChemAxon formula C58H88O4 ChemAxon inchi InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41- ChemAxon inchikey ONGWDJKIJUAIOD-LTLRQBCJSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 281.85 ChemAxon polarizability 110.78 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 320386 Specdb::MsMs 320387 Specdb::MsMs 320388 Specdb::MsMs 367753 Specdb::MsMs 367754 Specdb::MsMs 367755 Specdb::MsMs 2729059 Specdb::MsMs 2729060 Specdb::MsMs 2729061 Specdb::MsMs 2980193 Specdb::MsMs 2980194 Specdb::MsMs 2980195 FDB023934 17216371 135625501 CPD0-955 2267531 Friis, Palle; Nilsson, J. Lars G.; Daves, G. Doyle, Jr.; Folkers, Karl. New multiprenylquinones in the biosynthesis of ubiquinone. Biochemical and Biophysical Research Communications (1967), 28(3), 324-7.